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Implemented a restart option in turbo_Davidson of TDDFPT 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11018 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
timrov 2014-05-30 15:45:16 +00:00
parent 949888cc96
commit cee26566a0
2 changed files with 212 additions and 6 deletions
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9
TDDFPT/src/lr_dav_main.f90
View File

@ -94,6 +94,14 @@ PROGRAM lr_dav_main
call one_dav_step()
call dav_calc_residue()
call dav_expan_basis()
!
! Check to see if the wall time limit has been exceeded.
!
if ( check_stop_now() ) then
call lr_write_restart_dav()
goto 100
endif
!
enddo
! call check_hermitian()
! Extract physical meaning from the solution
@ -104,6 +112,7 @@ PROGRAM lr_dav_main
! in cases of debugging
! call check_orth()
100 continue
! Deallocate pw variables
CALL clean_pw( .false. )
WRITE(stdout,'(5x,"Finished linear response calculation...")')

209
TDDFPT/src/lr_dav_routines.f90
View File

@ -174,7 +174,7 @@ contains
use wvfct, only : nbnd, npwx, et
use lr_dav_variables
use lr_variables, only : evc0, sevc0 ,revc0, evc0_virt,&
& sevc0_virt, nbnd_total,davidson
& sevc0_virt, nbnd_total, davidson, restart
use io_global, only : stdout
use wvfct, only : g2kin,npwx,nbnd,et,npw
use gvect, only : gstart
@ -185,13 +185,23 @@ contains
implicit none
integer :: ib,ia,ipw,ibnd
real(dp) :: temp,R,R2
!
! If restart=.true. read variables from the saved data
!
if (restart) then
write(stdout,'(5x,"Restarting davidson calculation ...")')
vec_b(:,:,:,:) = (0.0D0,0.0D0)
CALL lr_restart_dav()
num_basis_tot = num_basis
goto 101
endif
!
write(stdout,'(5x,"Initiating variables for davidson ...")')
! set initial basis
num_basis=num_init
num_basis_tot=num_init
vec_b(:,:,:,:) = (0.0D0,0.0D0)
!
if (.not. if_random_init .or. if_dft_spectrum) then ! set the initial basis set to be {|c><v|}
write(stdout,'(5x,"Lowest energy electron-hole pairs are used as initial vectors ...")')
CALL lr_dav_cvcouple()
@ -204,14 +214,201 @@ contains
else ! Random initial
call random_init()
endif
!
num_basis_old=0
dav_conv=.false.
dav_iter=0
101 continue
dav_conv=.false.
! call check_orth()
write(stdout,'(5x,"Finished initiating.")')
!
RETURN
!
END subroutine lr_dav_set_init
!-------------------------------------------------------------------------------
subroutine lr_write_restart_dav()
!---------------------------------------------------------------------
! Created by I. Timrov in May 2014
!---------------------------------------------------------------------
! This routine writes information for restart.
!
USE io_files, ONLY : tmp_dir, prefix, diropn
USE io_global, ONLY : ionode, stdout
USE lr_dav_variables, ONLY : num_basis, num_basis_old, num_basis_max, &
& vec_b, M_C, M_D, dav_iter, &
& C_vec_b, D_vec_b, poor_of_ram2
USE lr_variables, ONLY : nwordrestart, iunrestart
USE wvfct, ONLY : nbnd, npwx
USE klist, ONLY : nks
!
IMPLICIT NONE
CHARACTER(len=256) :: tempfile, filename
INTEGER :: free_unit
INTEGER, EXTERNAL :: find_free_unit
LOGICAL :: exst
!
WRITE(stdout,'(5x,"Writing data for restart...")')
!
! Ionode only operations
!
#ifdef __MPI
IF (ionode) THEN
#endif
!
filename = trim(prefix) // ".restart_davidson_basis"
tempfile = trim(tmp_dir) // trim(filename)
!
free_unit = find_free_unit()
!
OPEN (free_unit, file = tempfile, form = 'formatted', status = 'unknown')
!
WRITE(free_unit,*) dav_iter
WRITE(free_unit,*) num_basis
WRITE(free_unit,*) num_basis_old
!
CLOSE( unit = free_unit )
!
#ifdef __MPI
ENDIF
#endif
!
! Parallel writing
!
! Note: In order to restart the Davidson calculation, in principle,
! we can store only vectors vec_b, and then recalculate all related
! quantities as D_vec_b, C_vec_b, M_C, and M_D. But since the
! recalculation of these quantities is computationally expensive,
! we store also them to the disc together with vec_b.
!
! Writing of vectors vec_b, D_vec_b, and C_vec_b
!
nwordrestart = 2 * npwx * nbnd * nks * num_basis_max
!
CALL diropn ( iunrestart, 'restart_davidson_vec_b.', nwordrestart, exst)
CALL davcio(vec_b(:,:,:,:), nwordrestart, iunrestart, 1, 1)
IF ( .NOT. poor_of_ram2 ) THEN
CALL davcio(D_vec_b(:,:,:,:), nwordrestart, iunrestart, 2, 1)
CALL davcio(C_vec_b(:,:,:,:), nwordrestart, iunrestart, 3, 1)
ENDIF
!
CLOSE( unit = iunrestart)
!
! Writing of matrices M_C and M_D
!
nwordrestart = 2 * num_basis_max * num_basis_max
!
CALL diropn ( iunrestart, 'restart_davidson_M_C_and_M_D.', nwordrestart, exst)
CALL davcio(M_C(:,:), nwordrestart, iunrestart, 1, 1)
CALL davcio(M_D(:,:), nwordrestart, iunrestart, 2, 1)
!
CLOSE( unit = iunrestart)
!
RETURN
!
end subroutine lr_write_restart_dav
subroutine lr_restart_dav()
!---------------------------------------------------------------------
! Created by I. Timrov in May 2014
!---------------------------------------------------------------------
! This routine reads information for restart.
!
USE io_files, ONLY : tmp_dir, prefix, diropn
USE io_global, ONLY : ionode, stdout, ionode_id
USE lr_dav_variables, ONLY : num_basis, num_basis_old, num_basis_max, &
& vec_b, svec_b, M_C, M_D, poor_of_ram, &
& dav_iter, D_vec_b, C_vec_b, poor_of_ram2
USE lr_variables, ONLY : nwordrestart, iunrestart, restart
USE wvfct, ONLY : nbnd, npwx
USE klist, ONLY : nks
USE mp_world, ONLY : world_comm
USE mp, ONLY : mp_bcast
USE uspp, ONLY : okvan
USE lr_us, ONLY : lr_apply_s
!
IMPLICIT NONE
CHARACTER(len=256) :: tempfile, filename
INTEGER :: free_unit, ib
INTEGER, EXTERNAL :: find_free_unit
LOGICAL :: exst
!
IF (.NOT.restart) RETURN
!
WRITE(stdout,'(5x,"Reading data for restart...")')
!
! Ionode only operations
!
#ifdef __MPI
IF (ionode) THEN
#endif
!
filename = trim(prefix) // ".restart_davidson_basis"
tempfile = trim(tmp_dir) // trim(filename)
!
INQUIRE (file = tempfile, exist = exst)
!
IF (.not.exst) THEN
WRITE(stdout,*) "WARNING: " // trim(filename) // " does not exist"
CALL errore('lr_restart_dav', 'Restart is not possible because of missing restart files...', 1)
ENDIF
!
free_unit = find_free_unit()
!
OPEN (free_unit, file = tempfile, form = 'formatted', status = 'old')
!
READ(free_unit,*) dav_iter
READ(free_unit,*) num_basis
READ(free_unit,*) num_basis_old
!
CLOSE( unit = free_unit )
!
#ifdef __MPI
ENDIF
CALL mp_bcast (dav_iter, ionode_id, world_comm)
CALL mp_bcast (num_basis, ionode_id, world_comm)
CALL mp_bcast (num_basis_old, ionode_id, world_comm)
#endif
!
! Parallel reading
!
! Reading of vectors vec_b, D_vec_b, and C_vec_b
!
nwordrestart = 2 * npwx * nbnd * nks * num_basis_max
!
CALL diropn ( iunrestart, 'restart_davidson_vec_b.', nwordrestart, exst)
CALL davcio(vec_b(:,:,:,:), nwordrestart, iunrestart, 1, -1)
IF ( .NOT. poor_of_ram2 ) THEN
CALL davcio(D_vec_b(:,:,:,:), nwordrestart, iunrestart, 2, -1)
CALL davcio(C_vec_b(:,:,:,:), nwordrestart, iunrestart, 3, -1)
ENDIF
!
CLOSE( unit = iunrestart)
!
! USPP case: Recomputing S * vec_b
!
IF (.NOT. poor_of_ram .AND. okvan) THEN
DO ib = 1, num_basis
CALL lr_apply_s(vec_b(:,:,1,ib),svec_b(:,:,1,ib))
ENDDO
ENDIF
!
! Reading of matrices M_C and M_D
!
nwordrestart = 2 * num_basis_max * num_basis_max
!
CALL diropn ( iunrestart, 'restart_davidson_M_C_and_M_D.', nwordrestart, exst)
CALL davcio(M_C(:,:), nwordrestart, iunrestart, 1, -1)
CALL davcio(M_D(:,:), nwordrestart, iunrestart, 2, -1)
!
CLOSE( unit = iunrestart)
!
RETURN
!
end subroutine lr_restart_dav
subroutine one_dav_step()
!-------------------------------------------------------------------------------
! Created by X.Ge in Jan. 2013
@ -254,7 +451,7 @@ contains
write(stdout,'(/7x,"==============================")')
write(stdout,'(/7x,"Davidson iteration:",1x,I8)') dav_iter
write(stdout,'(7x,"num of basis:",I5,3x,"total built basis:",I5)') num_basis,num_basis_tot
! Add new matrix elements to the M_C and M_D(in the subspace)(part 1)
do ibr = num_basis_old+1, num_basis
if(.not.ltammd) then
@ -371,7 +568,7 @@ contains
enddo
enddo
!call check("recover")
call stop_clock('one_step')
RETURN
END subroutine one_dav_step